ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[4-hydroxy-6-(1,2,3-trihydroxypropyl)pteridin-2-yl]amino}oxane-2-carboxylic acid (CFc000139698)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:15:26 UTC

Chemfont ID

CFc000139698

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{[4-hydroxy-6-(1,2,3-trihydroxypropyl)pteridin-2-yl]amino}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{[4-hydroxy-6-(1,2,3-trihydroxypropyl)pteridin-2-yl]amino}oxane-2-carboxylic acid belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{[4-hydroxy-6-(1,2,3-trihydroxypropyl)pteridin-2-yl]amino}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[4-hydroxy-6-(1,2,3-trihydroxypropyl)pteridin-2-yl]amino}oxane-2-carboxylate	Generator

Chemical Formula

C₁₅H₁₉N₅O₁₀

Average Molecular Weight

429.342

Monoisotopic Molecular Weight

429.113191832

IUPAC Name

3,4,5-trihydroxy-6-{[4-hydroxy-6-(1,2,3-trihydroxypropyl)pteridin-2-yl]amino}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[4-hydroxy-6-(1,2,3-trihydroxypropyl)pteridin-2-yl]amino}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC(O)C(O)C1=NC2=C(N=C1)N=C(NC1OC(C(O)C(O)C1O)C(O)=O)N=C2O

InChI Identifier

InChI=1S/C15H19N5O10/c21-2-4(22)6(23)3-1-16-11-5(17-3)12(27)19-15(18-11)20-13-9(26)7(24)8(25)10(30-13)14(28)29/h1,4,6-10,13,21-26H,2H2,(H,28,29)(H2,16,18,19,20,27)

InChI Key

PLEJMWGUHPGCKG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Biopterins and derivatives

Alternative Parents

Substituents

Biopterin
N-glucuronide
1-n-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
N-glycosyl compound
Aminopyrimidine
Beta-hydroxy acid
Hydroxypyrimidine
Secondary aliphatic/aromatic amine
Hydroxy acid
Monosaccharide
Oxane
Pyran
Pyrazine
Pyrimidine
Heteroaromatic compound
Amino acid or derivatives
Secondary alcohol
Amino acid
Secondary amine
Azacycle
Polyol
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Aromatic alcohol
Hydrocarbon derivative
Alcohol
Organic oxide
Amine
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Primary alcohol
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	10.5 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-3.7	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.83	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	251.73 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.94 m³·mol⁻¹	ChemAxon
Polarizability	39.11 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0159290

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4,5-trihydroxy-6-{[4-hydroxy-6-(1,2,3-trihydroxypropyl)pteridin-2-yl]amino}oxane-2-carboxylic acid (CFc000139698)

MOL for CFc000139698 (3,4,5-trihydroxy-6-{[4-hydroxy-6-(1,2,3-trihydroxypropyl)pteridin-2-yl]amino}oxane-2-carboxylic acid)

3D MOL for CFc000139698 (3,4,5-trihydroxy-6-{[4-hydroxy-6-(1,2,3-trihydroxypropyl)pteridin-2-yl]amino}oxane-2-carboxylic acid)

3D SDF for CFc000139698 (3,4,5-trihydroxy-6-{[4-hydroxy-6-(1,2,3-trihydroxypropyl)pteridin-2-yl]amino}oxane-2-carboxylic acid)

3D-SDF for CFc000139698 (3,4,5-trihydroxy-6-{[4-hydroxy-6-(1,2,3-trihydroxypropyl)pteridin-2-yl]amino}oxane-2-carboxylic acid)

PDB for CFc000139698 (3,4,5-trihydroxy-6-{[4-hydroxy-6-(1,2,3-trihydroxypropyl)pteridin-2-yl]amino}oxane-2-carboxylic acid)

3D PDB for CFc000139698 (3,4,5-trihydroxy-6-{[4-hydroxy-6-(1,2,3-trihydroxypropyl)pteridin-2-yl]amino}oxane-2-carboxylic acid)

SMILES for CFc000139698 (3,4,5-trihydroxy-6-{[4-hydroxy-6-(1,2,3-trihydroxypropyl)pteridin-2-yl]amino}oxane-2-carboxylic acid)

INCHI for CFc000139698 (3,4,5-trihydroxy-6-{[4-hydroxy-6-(1,2,3-trihydroxypropyl)pteridin-2-yl]amino}oxane-2-carboxylic acid)

Structure for CFc000139698 (3,4,5-trihydroxy-6-{[4-hydroxy-6-(1,2,3-trihydroxypropyl)pteridin-2-yl]amino}oxane-2-carboxylic acid)

3D Structure for CFc000139698 (3,4,5-trihydroxy-6-{[4-hydroxy-6-(1,2,3-trihydroxypropyl)pteridin-2-yl]amino}oxane-2-carboxylic acid)